Lista de obras -

A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models

artículo científico publicado en 2007

Ab initio molecular dynamics calculations of ion hydration free energies

artículo científico publicado en 2009

Ab initio molecular dynamics study of formate ion hydration

artículo científico publicado en 2004

Ab initio molecular dynamics study of glycine intramolecular proton transfer in water

artículo científico publicado en 2005

Ab initio rigid water: effect on water structure, ion hydration, and thermodynamics

artículo científico publicado en 2006

An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics

artículo científico publicado en 2011

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions.

artículo científico publicado en 2018

Atomic layer deposition of L-alanine polypeptide

artículo científico publicado en 2014

Atomistic Study of Intramolecular Interactions in the Closed-State Channelrhodopsin Chimera, C1C2.

artículo científico publicado en 2017

Author Correction: Ultra-thin enzymatic liquid membrane for CO2 separation and capture. ⬇️

artículo científico publicado en 2018

CO2 solvation free energy using quasi-chemical theory

artículo científico publicado en 2011

Catalytic Role of the Substrate Defines Specificity of Therapeutic l-Asparaginase

artículo científico publicado en 2015

Combined density functional theory (DFT) and continuum calculations of pKa in carbonic anhydrase

artículo científico publicado en 2012

Computing Potential of the Mean Force Profiles for Ion Permeation Through Channelrhodopsin Chimera, C1C2

artículo científico publicado en 2021

Coordination numbers of alkali metal ions in aqueous solutions

artículo científico publicado en 2006

Correction to Octa-Coordination and the Aqueous Ba(2+) Ion.

artículo científico publicado en 2015

Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields

artículo científico publicado en 2006

Design principles for K selectivity in membrane transport

Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations

artículo científico publicado en 2015

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration

artículo científico publicado en 2015

Electrostatic lock in the transport cycle of the multidrug resistance transporter EmrE

artículo científico publicado en 2018

First Principles Calculations of Atomic Nickel Redox Potentials and Dimerization Free Energies: A Study of Metal Nanoparticle Growth

artículo científico publicado en 2010

First-principles modeling of chemistry in mixed solvents: Where to go from here?

artículo científico publicado en 2020

Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes

artículo científico publicado en 2021

Free Energies of Hydrated Halide Anions: High throughput Computations on Clusters to Treat Rough Energy-Landscapes

artículo científico publicado en 2021

Glutaminase Activity of L-Asparaginase Contributes to Durable Preclinical Activity against Acute Lymphoblastic Leukemia

scientific article published on 17 June 2019

Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory

artículo científico publicado en 2022

Hydration Mimicry by Membrane Ion Channels

scientific article published on 10 March 2020

Hydration of Kr(aq) in Dilute and Concentrated Solutions

artículo científico publicado en 2014

Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory

artículo científico publicado en 2003

Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals

artículo científico publicado en 2004

Inner shell definition and absolute hydration free energy of K + (aq) on the basis of quasi-chemical theory and ab initio molecular dynamics

artículo científico publicado en 2004

Insertion of dengue E into lipid bilayers studied by neutron reflectivity and molecular dynamics simulations.

artículo científico publicado en 2018

Ion Rejection by Nanoporous Membranes in Pressure-Driven Molecular Dynamics Simulations

artículo científico publicado en 2009

Ion-Specific Effects in Carboxylate Binding Sites.

artículo científico publicado en 2016

K+/Na+ selectivity in K channels and valinomycin: over-coordination versus cavity-size constraints

artículo científico publicado en 2007

Machine Learning Guided Approach for Studying Solvation Environments

scholarly article published 19 June 2019

Machine Learning-Guided Approach for Studying Solvation Environments

scientific article published on 23 December 2019

Mechanism of Catalysis by l-Asparaginase

artículo científico publicado en 2020

Method for measuring the unbinding energy of strongly-bound membrane-associated proteins

artículo científico publicado en 2016

Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase

artículo científico publicado en 2018

Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors

scientific article published on 03 May 2018

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions

artículo científico publicado en 2015

Molecular basis of endosomal-membrane association for the dengue virus envelope protein

artículo científico publicado en 2015

Multibody effects in ion binding and selectivity

artículo científico publicado en 2010

Nanoporous Hydrogels for the Observation of Anthrax Exotoxin Translocation Dynamics

artículo científico publicado en 2018

Octa-Coordination and the Aqueous Ba(2+) Ion

artículo científico publicado en 2015

On "the complete basis set limit" and plane-wave methods in first-principles simulations of water

artículo científico publicado en 2008

Perspectives on: ion selectivity: design principles for K+ selectivity in membrane transport.

artículo científico publicado en 2011

Potential Energy Surfaces for Vibrating Hexatomic Molecules ⬇️

doctoral dissertation by Susan Lynne Beamis Rempe, Chemistry, University of Washington, 1998

Probing Translocation in Mutants of the Anthrax Channel: Atomically Detailed Simulations with Milestoning

artículo científico publicado en 2018

Probing key elements of teixobactin-lipid II interactions in membranes

scientific article published on 20 July 2018

Probing the thermodynamics of competitive ion binding using minimum energy structures

artículo científico publicado en 2011

Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F-) Anion Hydration

scientific article published on 14 December 2018

Quasi-chemical theory of F-(aq): The "no split occupancies rule" revisited

artículo científico publicado en 2017

Reduction and Increase in Thermal Conductivity of Si Irradiated with Ga+ via Focused Ion Beam

article

Reply to "comment on 'Probing the thermodynamics of competitive ion binding using minimum energy structures'"

artículo científico publicado en 2012

Role of Solute Attractive Forces in the Atomic-Scale Theory of Hydrophobic Effects

artículo científico publicado en 2018

Role of methyl-induced polarization in ion binding

artículo científico publicado en 2013

Salt permeation and exclusion in hydroxylated and functionalized silica pores

artículo científico publicado en 2006

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

artículo científico publicado en 2016

Spatiotemporal pH dynamics in concentration polarization near ion-selective membranes

artículo científico

Statistical Analyses of Hydrophobic Interactions: A Mini-Review

artículo científico publicado en 2016

Strontium and barium in aqueous solution and a potassium channel binding site

scientific article published on 01 June 2018

Structural transitions in ion coordination driven by changes in competition for ligand binding

artículo científico publicado en 2008

Studies of the thermodynamic properties of hydrogen gas in bulk water

artículo científico publicado en 2007

The Hydration Number of Li+in Liquid Water

artículo científico publicado en 2000

The Impact of Protonation on Early Translocation of Anthrax Lethal Factor: Kinetics from Molecular Dynamics Simulations and Milestoning Theory.

artículo científico publicado en 2017

The glutaminase activity of L-asparaginase is not required for anticancer activity against ASNS-negative cells.

artículo científico publicado en 2014

The hydration number of Na+ in liquid water

artículo científico publicado en 2001

The national center for the design of biomimetic nanoconductors

Tuning ion coordination architectures to enable selective partitioning

artículo científico publicado en 2007

Ultra-thin enzymatic liquid membrane for CO2 separation and capture

artículo científico publicado en 2018

Lista de obras de

A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models

Ab initio molecular dynamics calculations of ion hydration free energies

Ab initio molecular dynamics study of formate ion hydration

Ab initio molecular dynamics study of glycine intramolecular proton transfer in water

Ab initio rigid water: effect on water structure, ion hydration, and thermodynamics

An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions.

Atomic layer deposition of L-alanine polypeptide

Atomistic Study of Intramolecular Interactions in the Closed-State Channelrhodopsin Chimera, C1C2.

Author Correction: Ultra-thin enzymatic liquid membrane for CO2 separation and capture. ⬇️

CO2 solvation free energy using quasi-chemical theory

Catalytic Role of the Substrate Defines Specificity of Therapeutic l-Asparaginase

Combined density functional theory (DFT) and continuum calculations of pKa in carbonic anhydrase

Computing Potential of the Mean Force Profiles for Ion Permeation Through Channelrhodopsin Chimera, C1C2

Coordination numbers of alkali metal ions in aqueous solutions

Correction to Octa-Coordination and the Aqueous Ba(2+) Ion.

Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields

Design principles for K selectivity in membrane transport

Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration

Electrostatic lock in the transport cycle of the multidrug resistance transporter EmrE

First Principles Calculations of Atomic Nickel Redox Potentials and Dimerization Free Energies: A Study of Metal Nanoparticle Growth

First-principles modeling of chemistry in mixed solvents: Where to go from here?

Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes

Free Energies of Hydrated Halide Anions: High throughput Computations on Clusters to Treat Rough Energy-Landscapes

Glutaminase Activity of L-Asparaginase Contributes to Durable Preclinical Activity against Acute Lymphoblastic Leukemia

Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory

Hydration Mimicry by Membrane Ion Channels

Hydration of Kr(aq) in Dilute and Concentrated Solutions

Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory

Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals

Inner shell definition and absolute hydration free energy of K + (aq) on the basis of quasi-chemical theory and ab initio molecular dynamics

Insertion of dengue E into lipid bilayers studied by neutron reflectivity and molecular dynamics simulations.

Ion Rejection by Nanoporous Membranes in Pressure-Driven Molecular Dynamics Simulations

Ion-Specific Effects in Carboxylate Binding Sites.

K+/Na+ selectivity in K channels and valinomycin: over-coordination versus cavity-size constraints

Machine Learning Guided Approach for Studying Solvation Environments

Machine Learning-Guided Approach for Studying Solvation Environments

Mechanism of Catalysis by l-Asparaginase

Method for measuring the unbinding energy of strongly-bound membrane-associated proteins

Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase

Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions

Molecular basis of endosomal-membrane association for the dengue virus envelope protein

Multibody effects in ion binding and selectivity

Nanoporous Hydrogels for the Observation of Anthrax Exotoxin Translocation Dynamics

Octa-Coordination and the Aqueous Ba(2+) Ion

On "the complete basis set limit" and plane-wave methods in first-principles simulations of water

Perspectives on: ion selectivity: design principles for K+ selectivity in membrane transport.

Potential Energy Surfaces for Vibrating Hexatomic Molecules ⬇️

Probing Translocation in Mutants of the Anthrax Channel: Atomically Detailed Simulations with Milestoning

Probing key elements of teixobactin-lipid II interactions in membranes

Probing the thermodynamics of competitive ion binding using minimum energy structures

Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F-) Anion Hydration

Quasi-chemical theory of F-(aq): The "no split occupancies rule" revisited

Reduction and Increase in Thermal Conductivity of Si Irradiated with Ga+ via Focused Ion Beam

Reply to "comment on 'Probing the thermodynamics of competitive ion binding using minimum energy structures'"

Role of Solute Attractive Forces in the Atomic-Scale Theory of Hydrophobic Effects

Role of methyl-induced polarization in ion binding

Salt permeation and exclusion in hydroxylated and functionalized silica pores

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

Spatiotemporal pH dynamics in concentration polarization near ion-selective membranes

Statistical Analyses of Hydrophobic Interactions: A Mini-Review

Strontium and barium in aqueous solution and a potassium channel binding site

Structural transitions in ion coordination driven by changes in competition for ligand binding

Studies of the thermodynamic properties of hydrogen gas in bulk water

The Hydration Number of Li+in Liquid Water

The Impact of Protonation on Early Translocation of Anthrax Lethal Factor: Kinetics from Molecular Dynamics Simulations and Milestoning Theory.

The glutaminase activity of L-asparaginase is not required for anticancer activity against ASNS-negative cells.

The hydration number of Na+ in liquid water

The national center for the design of biomimetic nanoconductors

Tuning ion coordination architectures to enable selective partitioning

Ultra-thin enzymatic liquid membrane for CO2 separation and capture